Unveiling Drug Discovery Insights Through Molecular Electrostatic Potential Analysis
Molecular electrostatic potential (MESP) analysis has emerged as a pivotal tool in drug
discovery, providing insights into molecular reactivity and noncovalent interactions essential …
discovery, providing insights into molecular reactivity and noncovalent interactions essential …
FT-IR and FT-Raman investigation, quantum chemical studies, molecular docking study and antimicrobial activity studies on novel bioactive drug of 1-(2, 4 …
Density functional theory (DFT) approach has become one of the most cost-effective means
to investigate the molecular structure and vibrational spectra are finding widespread use in …
to investigate the molecular structure and vibrational spectra are finding widespread use in …
Spectroscopic and molecular electronic property investigation of 2-phenylpyrimidine-4, 6-diamine via 1H NMR, UV–vis, FT-Raman, FT-IR, and DFT approach
Abstract Herein, 2-phenylpyrimidine-4, 6-diamine (PPD) was selected to extensively
investigate its experimental, spectroscopic (FT-IR, FT-Raman, UV–vis, and 1 H NMR) and …
investigate its experimental, spectroscopic (FT-IR, FT-Raman, UV–vis, and 1 H NMR) and …
Spectroscopic and quantum computational study on naproxen sodium
RS Saji, JC Prasana, S Muthu, J George… - … Acta Part A: Molecular …, 2020 - Elsevier
Abstract The spectroscopic (FT-IR, FT-Raman, NMR), electronic (UV–-Vis.), structural and
thermodynamical properties of an anti-inflammatory analgesic called Naproxen Sodium,(s) …
thermodynamical properties of an anti-inflammatory analgesic called Naproxen Sodium,(s) …
DFT, molecular docking and experimental FT-IR, FT-Raman, NMR inquisitions on “4-chloro-N-(4, 5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine” …
S Aayisha, TSR Devi, S Janani, S Muthu, M Raja… - Journal of Molecular …, 2019 - Elsevier
Abstract A molecule 4-chloro-N-(4, 5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-
methylpyrimidin-5-amine plays a significant role in the treatment of hypertension and acts as …
methylpyrimidin-5-amine plays a significant role in the treatment of hypertension and acts as …
Exploring the interaction between the newly designed antitumor Zn (II) complex and CT-DNA/BSA: Spectroscopic methods, DFT computational analysis, and docking …
AS Dorafshan Tabatabai, E Dehghanian… - Applied biochemistry …, 2023 - Springer
A new zinc (II) complex formulated as [Zn (pipr-ac) 2], where pipr-ac stands for
piperidineacetate, was synthesized and structurally identified with the help of experimental …
piperidineacetate, was synthesized and structurally identified with the help of experimental …
Spectroscopic, biological, and topological insights on lemonol as a potential anticancer agent
A monoterpene alcohol known as lemonol was investigated experimentally as well as
theoretically in order to gain insights into its geometrical structure, vibrational frequencies …
theoretically in order to gain insights into its geometrical structure, vibrational frequencies …
Effect of green solvents physical, chemical, biological and bonding nature on 5-acetyl-thiophene-2-carboxylic acid by DFT and TD-DFT approach–an antiviral agent
M Sumithra, N Sundaraganesan, KV Prasad… - Journal of the Indian …, 2023 - Elsevier
The density functional theory (DFT) is applied to 5-acetyl-thiophene-2-carboxylic acid
(5AT2CA). To determine the optimal structure and different physical, chemical, and …
(5AT2CA). To determine the optimal structure and different physical, chemical, and …
Quantum chemical calculations, spectroscopic studies and molecular docking investigations of the anti-cancer drug quercitrin with B-RAF inhibitor
Quercitrin is an anti-lung cancer agent. It is a naturally occurring flavonoid and its derivatives
are mainly present in nuts and beverages. It is mainly available as a glycoside, and the …
are mainly present in nuts and beverages. It is mainly available as a glycoside, and the …
Spectroscopic, quantum computational and molecular docking studies on 1-phenylcyclopentane carboxylic acid
BR Raajaraman, NR Sheela, S Muthu - Computational Biology and …, 2019 - Elsevier
The vibrational wavenumbers of optimized molecular structure of 1-phenylcyclopentane
carboxylic acid (1PCPCA) molecule have been calculated by quantum chemical theory and …
carboxylic acid (1PCPCA) molecule have been calculated by quantum chemical theory and …